Ligand design for selective complexation of metal ions in aqueous solution
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December 1989 |
Tutorial review. Approaches to predicting stability constants
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January 1995 |
Critical ReviewApproaches to Predicting Stability ConstantsA Critical Review
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January 1997 |
On the Metal Ion Selectivity of Oxoacid Extractants
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January 2013 |
Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?
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October 2011 |
Predicting the Stability Constants of Metal-Ion Complexes from First Principles
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September 2013 |
Density Functional Theory Study of the Complexation of the Uranyl Dication with Anionic Phosphate Ligands with and without Water Molecules
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September 2013 |
Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution
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July 2006 |
Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models
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August 2009 |
Trivalent Ion Hydrolysis Reactions: A Linear Free-Energy Relationship Based on Density Functional Electronic Structure Calculations
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April 1999 |
Prediction of formation constants of metal–ammonia complexes in aqueous solution using density functional theory calculations
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January 2004 |
Density Functional Theory-Based Prediction of the Formation Constants of Complexes of Ammonia in Aqueous Solution: Indications of the Role of Relativistic Effects in the Solution Chemistry of Gold(I)
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October 2005 |
A DFT analysis of the effect of chelate ring size on metal ion selectivity in complexes of polyamine ligands
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March 2013 |
A DFT study of the affinity of lanthanide and actinide ions for sulfur-donor and nitrogen-donor ligands in aqueous solution
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February 2013 |
Prediction of 3-hydroxypyridin-4-one (HPO) log K1 values for Fe(iii)
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January 2012 |
How Amidoximate Binds the Uranyl Cation
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February 2012 |
Cyclic Imide Dioximes: Formation and Hydrolytic Stability
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May 2012 |
De Novo Structure-Based Design of Bis-amidoxime Uranophiles
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June 2013 |
Synthesis of a Hydrophilic Naphthalimidedioxime
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July 2013 |
Quantifying the binding strength of U( vi ) with phthalimidedioxime in comparison with glutarimidedioxime
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January 2014 |
Tuning Amidoximate to Enhance Uranyl Binding: A Density Functional Theory Study
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October 2013 |
Theoretical Insights on the Interaction of Uranium with Amidoxime and Carboxyl Groups
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August 2014 |
Acidity of the Amidoxime Functional Group in Aqueous Solution: A Combined Experimental and Computational Study
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February 2015 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials
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June 1993 |
Theoretical Study of Stable Trans and Cis Isomers in [UO 2 (OH) 4 ] 2- Using Relativistic Density Functional Theory
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August 1998 |
Theoretical Investigations of Uranyl−Ligand Bonding: Four- and Five-Coordinate Uranyl Cyanide, Isocyanide, Carbonyl, and Hydroxide Complexes
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April 2005 |
Complexation of the Carbonate, Nitrate, and Acetate Anions with the Uranyl Dication: Density Functional Studies with Relativistic Effective Core Potentials †
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December 2005 |
Actinide Chemistry in Solution, Quantum Chemical Methods and Models
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January 2006 |
Interactions of 1-Methylimidazole with UO 2 (CH 3 CO 2 ) 2 and UO 2 (NO 3 ) 2 : Structural, Spectroscopic, and Theoretical Evidence for Imidazole Binding to the Uranyl Ion
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January 2007 |
Crown Ether Inclusion Complexes of the Early Actinide Elements, [AnO 2 (18-crown-6)] n + , An = U, Np, Pu and n = 1, 2: A Relativistic Density Functional Study
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March 2008 |
Theoretical Study of the Oxygen Exchange in Uranyl Hydroxide. An Old Riddle Solved?
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October 2008 |
Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species
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August 2009 |
Uranium(VI) Bis(imido) Chalcogenate Complexes: Synthesis and Density Functional Theory Analysis
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March 2009 |
Oxygen Exchange in Uranyl Hydroxide via Two “Nonclassical” Ions
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April 2010 |
Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution
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January 2011 |
Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite
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January 2012 |
Gas-Phase Uranyl, Neptunyl, and Plutonyl: Hydration and Oxidation Studied by Experiment and Theory
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June 2012 |
DFT Study of Uranyl Peroxo Complexes with H 2 O, F – , OH – , CO 3 2- , and NO 3 –
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April 2013 |
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
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February 1981 |
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
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August 1997 |
Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications
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December 1997 |
Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution
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April 2004 |
Determination of actinide speciation in solution using high-energy X-ray scattering
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July 2005 |
The Cambridge Structural Database: a quarter of a million crystal structures and rising
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May 2002 |
New software for searching the Cambridge Structural Database and visualizing crystal structures
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May 2002 |
Cation electric field is related to hydration energy
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April 2006 |
Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo, and Fluoro Functionalities
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October 2008 |
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
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August 2006 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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July 2007 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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November 2006 |
Binding ability of acetamide oxime with proton, copper(II), and dioxouranium(VI) in aqueous solutions
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January 1986 |
Protonation Constants of Some N-Substituted Amidoximes in a 50% Ethanol-Water Mixture (v/v).
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January 2000 |
Sequestering uranium from seawater: binding strength and modes of uranyl complexes with glutarimidedioxime
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January 2012 |
Enhanced reactivity of nucleophiles: orbital symmetry and the so-called “α-effect”
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January 1970 |
Micellar effects upon dephosphorylation by amidoximes
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March 1982 |
Amidoximes as Effective Acceptors of Acyl Group
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September 2001 |
Highly selective extraction of the uranyl ion with hydrophobic amidoxime-functionalized ionic liquids via η2 coordination
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January 2012 |
The synthesis and spectroscopic characterization of an aromatic uranium amidoxime complex
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September 2014 |